[(2R,3S,4R,5R)-5-(2-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-2-(Phosphonooxymethyl)Tetrahydrofuran-3-Yl] [(2R,3S,5R)-5-(5-Bromo-2,4-Dioxo-Pyrimidin-1-Yl)-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C19H24BrN7O14P2++
IUPAC Name [(2r,3s,4r,5r)-5-(2-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] [(2r,3s,5r)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 716.284 g·mol−1
Heat of Formation -2819.9 ± 16.7 kJ·mol−1
Dipole Moment 9.99 ± 1.08 D
Volume 663.11 Å 3
Surface Area 457.54 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.09 ± eV
Point Group Symmetry C1
InChIKey XRXIRZAZSAXZIK-MWZTYSBBSA-Q
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Elements C H O N P Br